Synthesis Genome for Novel Oxides: accelerating realization of advanced materials
Abstract
A framework for synthesis planning of solid state materials is developed; it builds on established knowledge of synthetic methodology, and combines it with modern data extraction, materials informatics, text mining and machine learning techniques along with high-throughput ab-initio thermochemical data to provide the most feasible route for synthesizing a given material. Today, advances in computational materials modeling are accelerating us towards a future where most properties of real and virtual compounds can be available on demand, enabling rapid screening in material design efforts. Materials Genome Initiative-?style efforts have produced several examples of computationally designed materials in the fields of energy storage, catalysis, thermoelectrics, and hydrogen storage, as well as large data resources that can be used to screen for potentially transformative compounds. These successes in accelerated materials design have moved the bottleneck in materials development towards the synthesis of novel compounds, and much of the momentum and efficiency gained in the design process becomes gated by trial-?and-?error synthesis techniques. The objective of our proposed research is to do for materials synthesis what modern computational methods are doing for materials properties: Build predictive tools for synthesis so that targeted compounds can be synthesized in a matter of days, rather than months or years. We plan to do this through a novel approach by combining natural language processing, first principles modeling, and materials processing economics, to collect and datamine the synthesis recipes for hundreds of thousands of inorganic compounds, and combine that information with first principles thermochemical data, to suggest synthesis routes for novel compounds, and evaluate their economic feasibility. This proposal describes the development of these activities applied to the development of synthesis routes for novel oxides relevant to thermoelectrics, energy storage materials, and multiferroics.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Nov 23, 2016
- Source ID
- N000141612432
Entities
People
- Elsa A Olivetti
Organizations
- Massachusetts Institute of Technology
- Office of Naval Research
- United States Navy